[hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

C11H18N3O14P3 — CID 22123505

About [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate

[hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (PubChem CID 22123505) has the molecular formula C11H18N3O14P3 and a molecular weight of 509.19 g/mol. Its IUPAC name is [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

Molecular Properties

• Compound Name: [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• PubChem CID: 22123505
• Molecular Formula: C11H18N3O14P3
• Molecular Weight: 509.19 g/mol
• Exact Mass: 509.00
• IUPAC Name: [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
• SMILES: O=c1nc2c(cn1C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)CCON2
• InChI: InChI=1S/C11H18N3O14P3/c15-7-3-9(14-4-6-1-2-24-13-10(6)12-11(14)16)26-8(7)5-25-30(20,21)28-31(22,23)27-29(17,18)19/h4,7-9,15H,1-3,5H2,(H,20,21)(H,22,23)(H,12,13,16)(H2,17,18,19)
• InChIKey: VIEAOJCAIOZBPW-UHFFFAOYSA-N
• XLogP: -0.87
• TPSA: 245.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	509.19
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The IUPAC name of [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate (CID 22123505) is [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate.

What is the SMILES notation for [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The canonical SMILES for [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is O=c1nc2c(cn1C1CC(O)C(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1)CCON2.

What is the InChIKey of [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

The InChIKey is VIEAOJCAIOZBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N3O14P3/c15-7-3-9(14-4-6-1-2-24-13-10(6)12-11(14)16)26-8(7)5-25-30(20,21)28-31(22,23)27-29(17,18)19/h4,7-9,15H,1-3,5H2,(H,20,21)(H,22,23)(H,12,13,16)(H2,17,18,19).

What are the key properties of [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate?

[hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate has a molecular weight of 509.19 g/mol, XLogP of -0.87, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [hydroxy-[[3-hydroxy-5-(7-oxo-3,4-dihydro-1H-pyrimido[4,5-c]oxazin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 22123505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).